727717-72-8
([4-(4-CHLOROPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
Name([4-(4-CHLOROPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
FormulaC16 H12 Cl N3 O2 S
1Identification
【Name】
([4-(4-CHLOROPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID
【CAS】
【MDL】
MFCD04619486
【English Synonyms】
【Formula】
C16 H12 Cl N3 O2 S
【MolWeight】
345.809
【Inchi】
InChI=1S/C16H12ClN3O2S/c17-12-6-8-13(9-7-12)20-15(11-4-2-1-3-5-11)18-19-16(20)23-10-14(21)22/h1-9H,10H2,(H,21,22)
【InChIKey】
InChIKey=JCPATHOSANGUEU-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)O
【MOL File】
([4-(4-CHLOROPHENYL)….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
([4-(4-CHLOROPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL]THIO)ACETIC ACID.cml